ChemFOnt: Showing chemical card for 5-Acetyl-2,4-dimethylthiazole (CFc000022348)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:14:36 UTC

Chemfont ID

CFc000022348

Molecule Identification

Common Name

5-Acetyl-2,4-dimethylthiazole

Definition

5-Acetyl-2,4-dimethylthiazole is a flavouring ingredient.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2,4-Dimethyl-1,3-thiazol-5-yl)ethanone	HMDB
1-(2,4-Dimethyl-5-thiazolyl)-ethanone	HMDB
1-(2,4-Dimethyl-5-thiazolyl)ethanone	HMDB
1-(2,4-Dimethyl-5-thiazolyl)ethanone, 9ci	HMDB
1-(2,4-Dimethylthiazol-5-yl)ethan-1-one	HMDB
2,4-Dimethyl-5-acetylthiazole	HMDB
2,4-Dimethyl-5-thiazolyl methyl ketone	HMDB
2,4-Dimethyl-5-thiazoyl methyl ketone	HMDB
5-Acetyl-2,4-dimethyltriazole	HMDB
FEMA 3267	HMDB
Ketone, 2,4-dimethyl-5-thiazolyl methyl	HMDB
Thiazole, 5-acetyl-2,4-dimethyl	HMDB

Chemical Formula

C₇H₉NOS

Average Molecular Weight

155.217

Monoisotopic Molecular Weight

155.040484605

IUPAC Name

1-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

Traditional Name

1-(dimethyl-1,3-thiazol-5-yl)ethanone

CAS Registry Number

38205-60-6

SMILES

CC(=O)C1=C(C)N=C(C)S1

InChI Identifier

InChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3

InChI Key

BLQOKWQUTLNKON-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4,5-trisubstituted thiazoles

Alternative Parents

Substituents

Aryl alkyl ketone
Aryl ketone
2,4,5-trisubstituted 1,3-thiazole
Heteroaromatic compound
Ketone
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Cellular substructure

Extracellular (HMDB: HMDB0041484)
Cytoplasm (HMDB: HMDB0041484)

Source

Exogenous

Exogenous (HMDB: HMDB0041484)

Food

Food (HMDB: HMDB0041484)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0041484)

Biological role

Nutrient (HMDB: HMDB0041484)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.1 g/L	ALOGPS
logP	1.57	ALOGPS
logP	0.58	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	1.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.96 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.49 m³·mol⁻¹	ChemAxon
Polarizability	16.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0041484

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021449

KNApSAcK ID

Not Available

Chemspider ID

454346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520888

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Acetyl-2,4-dimethylthiazole (CFc000022348)

MOL for CFc000022348 (5-Acetyl-2,4-dimethylthiazole)

3D MOL for CFc000022348 (5-Acetyl-2,4-dimethylthiazole)

3D SDF for CFc000022348 (5-Acetyl-2,4-dimethylthiazole)

3D-SDF for CFc000022348 (5-Acetyl-2,4-dimethylthiazole)

PDB for CFc000022348 (5-Acetyl-2,4-dimethylthiazole)

3D PDB for CFc000022348 (5-Acetyl-2,4-dimethylthiazole)

SMILES for CFc000022348 (5-Acetyl-2,4-dimethylthiazole)

INCHI for CFc000022348 (5-Acetyl-2,4-dimethylthiazole)

Structure for CFc000022348 (5-Acetyl-2,4-dimethylthiazole)

3D Structure for CFc000022348 (5-Acetyl-2,4-dimethylthiazole)